| Formula | C2H3F3O |
| MW | 100.04 |
| InChIKey | RHQDFWAXVIIEBN-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.18 |
| logP | 0.541 |
| PSA | 20.23 |
| MR | 13.0808 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -201.67473 |
| PM7_Total_Energy_ev | -1978.98146 |
| PM7_Electronic_Energy_ev | -5645.76102 |
| PM7_Dipole_Debye | 3.54456 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.55 |
| PM7_LUMO_Energy_ev | 1.076 |
| PM7_COSMO_Area_square_ang | 110.1 |
| PM7_COSMO_Volue_cubic_ang | 95.43 |
| PM7_Electron_Affinity_ev | -1.076 |
| PM7_Ionization_Energy_ev | 11.55 |
| PM7_Energy_Gap_ev | 12.626 |
| PM7_Global_Hardness_ev | 6.313 |
| PM7_Global_Softness_ev | 0.1584032947885316 |
| PM7_Chemical_Potential_ev | -5.237 |
| PM7_Electronigativity_ev | 5.237 |
| PM7_Back_Donation_Energy_ev | -1.57825 |
| PM7_Electrophilicity_ev | 2.1721977665135435 |
| OPENEYE_Name | 2,2,2-trifluoroethanol |
| SMILES | C(C(F)(F)F)O |
| Canonical_SMILES | OCC(F)(F)F |
| InChI | 1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 |
| InChI_3D | 1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 |
| AuxInfo | 1/0/N:1,2,4,5,6,3/E:(3,4,5)/rA:9nCCOFFFHHH/rB:s1;s1;s2;s2;s2;s1;s1;s3;/rC:;1,0,0;-1,0,0;1,1,0;1,-1,0;2,0,0;0,-.5,0;0,.5,0;-1.25,-.433,0; |
| Duplicates | DB03226 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03226.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03226.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03226.sdf |